Impact of the stacking sequence on the stability of transition-metal diborides

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Impact of the stacking sequence on the stability of transition-metal diborides. / Leiner, Thomas.
2021.

Publikationen: Thesis / Studienabschlussarbeiten und HabilitationsschriftenMasterarbeit

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Leiner, T. (2021). Impact of the stacking sequence on the stability of transition-metal diborides. [Masterarbeit, Montanuniversität Leoben (000)].

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@mastersthesis{414bd286658b419f9b733dd22be02f2d,
title = "Impact of the stacking sequence on the stability of transition-metal diborides",
abstract = "Transition-metal diborides are a very hard and brittle type of materials, which, among others,find uses as protective coatings. The investigated diborides (Cr, Hf, Mn, Mo, Nb, Re, Ta,Ti, V, Zr) occur in three different known stackings.In this work, these different stacking sequences of transition-metal diborides are explainedand the impact of the stacking sequence on the stability of diborides is investigated viaabinitiomethods and phonon analysis.Predictions about a possible stability of certain stackings were made and their behaviourwas compared to each other.",
keywords = "ab-initio, {\"U}bergangsmetall, Diboride, Phonopy, {\"U}bergangsmetalldiboride, VASP, GADGET, Stapelfehler, Stapelung, ab-initio, transitionmetal, diborides, Phonopy, transitionmetal-diborides, VASP, GADGET, stacking fault, stacking",
author = "Thomas Leiner",
note = "embargoed until null",
year = "2021",
language = "English",
school = "Montanuniversitaet Leoben (000)",

}

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TY - THES

T1 - Impact of the stacking sequence on the stability of transition-metal diborides

AU - Leiner, Thomas

N1 - embargoed until null

PY - 2021

Y1 - 2021

N2 - Transition-metal diborides are a very hard and brittle type of materials, which, among others,find uses as protective coatings. The investigated diborides (Cr, Hf, Mn, Mo, Nb, Re, Ta,Ti, V, Zr) occur in three different known stackings.In this work, these different stacking sequences of transition-metal diborides are explainedand the impact of the stacking sequence on the stability of diborides is investigated viaabinitiomethods and phonon analysis.Predictions about a possible stability of certain stackings were made and their behaviourwas compared to each other.

AB - Transition-metal diborides are a very hard and brittle type of materials, which, among others,find uses as protective coatings. The investigated diborides (Cr, Hf, Mn, Mo, Nb, Re, Ta,Ti, V, Zr) occur in three different known stackings.In this work, these different stacking sequences of transition-metal diborides are explainedand the impact of the stacking sequence on the stability of diborides is investigated viaabinitiomethods and phonon analysis.Predictions about a possible stability of certain stackings were made and their behaviourwas compared to each other.

KW - ab-initio

KW - Übergangsmetall

KW - Diboride

KW - Phonopy

KW - Übergangsmetalldiboride

KW - VASP

KW - GADGET

KW - Stapelfehler

KW - Stapelung

KW - ab-initio

KW - transitionmetal

KW - diborides

KW - Phonopy

KW - transitionmetal-diborides

KW - VASP

KW - GADGET

KW - stacking fault

KW - stacking

M3 - Master's Thesis

ER -